tert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C25H26FN5O3S — CID 137025871

IUPACtert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nc(-c5ccccc5F)cs4)cnn23)CC1
InChIInChI=1S/C25H26FN5O3S/c1-25(2,3)34-24(33)30-10-8-15(9-11-30)20-12-21(32)29-22-17(13-27-31(20)22)23-28-19(14-35-23)16-6-4-5-7-18(16)26/h4-7,12-15H,8-11H2,1-3H3,(H,29,32)
InChIKeySCBQVFBPVFKIFD-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.07
Rot. Bonds3

About tert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137025871) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137025871
Molecular FormulaC25H26FN5O3S
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC Nametert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nc(-c5ccccc5F)cs4)cnn23)CC1
InChIInChI=1S/C25H26FN5O3S/c1-25(2,3)34-24(33)30-10-8-15(9-11-30)20-12-21(32)29-22-17(13-27-31(20)22)23-28-19(14-35-23)16-6-4-5-7-18(16)26/h4-7,12-15H,8-11H2,1-3H3,(H,29,32)
InChIKeySCBQVFBPVFKIFD-UHFFFAOYSA-N
XLogP5.07
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

US11731943, Example 249
CID 132100789
US11731943, Example 252
CID 132101123
N-(1-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide
CID 24819278
2-[5-Methyl-4-[4-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049646
1-[2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]ethyl]-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135416948
3-methyl-1-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135526339
3-methyl-1-[2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]ethyl]-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135532946
US10118930, Example 258
CID 137018306
US10118930, Example 259
CID 137018420
US10118930, Example 250
CID 137018627
3-(1-(4-fluorophenyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)-N-(4-methylthiazol-2-yl)propanamide
CID 16882859
2-methyl-N-[1-phenyl-4-(4-phenyl-1,3-thiazol-2-yl)pyrazol-5-yl]propanamide
CID 2101001

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137025871) is tert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nc(-c5ccccc5F)cs4)cnn23)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is SCBQVFBPVFKIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3S/c1-25(2,3)34-24(33)30-10-8-15(9-11-30)20-12-21(32)29-22-17(13-27-31(20)22)23-28-19(14-35-23)16-6-4-5-7-18(16)26/h4-7,12-15H,8-11H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).